terbinafine_CONF1_octanol

Title:	terbinafine_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433514
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF1_octanol
N	-3.289285	-0.986587	-0.716730
C	-3.456267	-0.059763	0.395594
C	-2.165466	0.481684	0.944834
C	-1.306310	1.302346	0.157391
C	-0.057001	1.713187	0.695718
C	3.890282	-0.811813	-0.308917
C	-2.396393	-2.098599	-0.425187
C	-1.790838	0.156301	2.222516
C	-1.639377	1.719127	-1.154098
C	-4.586771	-1.441546	-1.169022
C	0.297106	1.326743	2.009192
C	-0.559878	0.576688	2.762322
C	0.815890	2.498842	-0.092913
C	3.952186	0.081404	-1.552827
C	4.870816	-1.979319	-0.460979
C	4.249064	0.009517	0.935411
C	-0.957462	-1.741773	-0.621254
C	-0.777794	2.486218	-1.891027
C	0.467447	2.875886	-1.360068
C	2.525249	-1.325259	-0.153177
C	0.031630	-2.073523	0.212303
C	1.385325	-1.693821	-0.000253
H	-4.006412	-0.532562	1.225481
H	-4.087226	0.763380	0.044928
H	-2.557626	-2.529274	0.575733
H	-2.632913	-2.896369	-1.137008
H	-2.444070	-0.463273	2.825578
H	-2.583507	1.419753	-1.586736
H	-5.141030	-2.021916	-0.415294
H	-4.480164	-2.065129	-2.057490
H	-5.206037	-0.585501	-1.442711
H	1.254066	1.639316	2.409995
H	-0.293239	0.289318	3.771293
H	1.768038	2.801687	0.326957
H	4.957292	0.491313	-1.670306
H	3.254784	0.916985	-1.476244
H	3.709606	-0.477730	-2.457453
H	5.888873	-1.600379	-0.572352
H	4.850152	-2.634725	0.410841
H	4.639420	-2.580989	-1.341000
H	3.566981	0.851649	1.063203
H	4.206381	-0.598869	1.839775
H	5.261606	0.408072	0.844272
H	-0.725443	-1.196625	-1.530903
H	-1.052561	2.794163	-2.891828
H	1.143359	3.476488	-1.955213
H	-0.190019	-2.607308	1.132425

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C7	1.455618
N1	C10	1.447420
N1	C2	1.457447
C2	C3	1.503661
C2	H24	1.094824
C2	H23	1.102230
C3	C4	1.425378
C3	C8	1.370654
C4	C9	1.415854
C4	C5	1.421042
C5	C11	1.414194
C5	C13	1.414613
C6	C14	1.532639
C6	C20	1.466696
C6	C15	1.532201
C6	C16	1.533512
C7	H25	1.101507
C7	C17	1.495423
C7	H26	1.095020
C8	H27	1.083636
C8	C12	1.408325
C9	C18	1.368875
C9	H28	1.080825
C10	H30	1.090686
C10	H31	1.091425
C10	H29	1.100972
C11	H32	1.083567
C11	C12	1.365360
C12	H33	1.082451
C13	H34	1.083786
C13	C19	1.367208
C14	H36	1.091068
C14	H35	1.091817
C14	H37	1.090791
C15	H40	1.090866
C15	H38	1.091989
C15	H39	1.090896
C16	H42	1.090793
C16	H41	1.091217
C16	H43	1.091968
C17	H44	1.085578
C17	C21	1.335357
C18	H45	1.082557
C18	C19	1.408682
C19	H46	1.082487
C20	C22	1.207746
C21	H47	1.086591
C21	C22	1.421916

Solvation input


CPCM Dielectric	-0.02038496Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.04113086	Eh
Nuclear Repulsion	1771.20617692	Eh
Electronic Energy	-2641.24730778	Eh
One Electron Energy	-4695.77349680	Eh
Two Electron Energy	2054.52618902	Eh
Potential Energy	-1735.90703675	Eh
Kinetic Energy	865.86590589	Eh
Virial Ratio	2.00482202
Dispersion correction	-0.025656717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79102	-9.15249	-0.36147
y	-6.77574	6.66679	-0.10895
z	-3.78644	3.91276	0.12632
μ [Debye]			1.01190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04113086	Eh
Final Single Point Energy	-870.06678758
CPCM Dielectric	-0.02038496	Eh
Nuclear Repulsion	1771.20617692	Eh
Dispersion correction	-0.025656717	Eh

Report data

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